• Formula : C3IF2
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 6.2187
    b = 11.6168
    c = 5.7876
    α = 90.0
    β = 93.61
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 132
  • Band gap = 2.7461 eV
    Direct Gap = 2.746 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Switching between halogen- and hydrogen-bonding in stoichiometric variations of a cocrystal of a phosphine oxide,
    CrystEngComm 14, 6110 (2012)

Band structure with spin-orbit coupling